3,4-Dihydro-6,7-dimethoxy-1(2H)-naphthalenone

HCID 266816CAS 13575-75-2

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Grundinformationen

Standard-SMILES: COc1cc2c(cc1OC)C(=O)CCC2
InChIKey: YNNJHKOXXBIJKK-UHFFFAOYSA-N
Summenformel: C12H14O3
Durchschnittliche Molmasse: 206,24 g/mol
Monoisotopische Masse: 206,09429431

Namen und Bezeichner

Bevorzugter Name: 3,4-Dihydro-6,7-dimethoxy-1(2H)-naphthalenone
IUPAC: 6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one
Englischer Name: 6,7-Dimethoxy-1-tetralone
Summenformel: C12H14O3
Molmasse: 206.24

Namen und Synonyme

6,7-Dimethoxy-1-tetralone13575-75-2K5A3S85SQP3,4-Dihydro-6,7-dimethoxy-1(2H)-naphthalenoneNSC-105617DTXSID20295810RefChem:1065759DTXCID20246948810-714-16,7-dimethoxy-3,4-dihydronaphthalen-1(2h)-one6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-oneMFCD00134100

Weitere Namen anzeigen

4-dihydro-67-diMethoxy-6,7-Dimethoxy-1-tetralone 97%6,7-DIMETHOXY-1-TETRALONE, 97%%

1(2H)-Naphthalenone, 3,4-dihydro-6,7-dimethoxy-3,4-Dihydro-6,7-dimethoxynaphthalen-1(2H)-oneUNII-K5A3S85SQP6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-oneMLS0027038416,7-dimethoxy-3,4-dihydro-1(2H)-naphthalenoneNSC 1056176,7-dimethoxytetralin-1-one

Datenbank-Bezeichner

CAS: 13575-75-2
PubChem CID: 266816
DTXSID: DTXSID20295810
ChEMBL: CHEMBL1889024
UNII: K5A3S85SQP
EC Number: 810-714-1
Nikkaji: J337.952C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 35,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 15
Formalladung: 0
Komplexität: 239

Physikochemische Eigenschaften

Schmelzpunkt: 98 · 98-100 °C(lit.)
Siedepunkt: 358.3 · 358.3±42.0 °C(Predicted)
Dichte: 1.14 · 1.140±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: Crystalline Powder or Crystals
Farbe: White to off-white
InChI: 1S/C12H14O3/c1-14-11-6-8-4-3-5-10(13)9(8)7-12(11)15-2/h6-7H,3-5H2,1-2H3
InChIKey: YNNJHKOXXBIJKK-UHFFFAOYSA-N
SMILES: COc1cc2CCCC(=O)c2cc1OC
CAS Datenbank: 13575 · 13575-75-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
safety_code: 22-24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden6,7-Dimethoxy-1-tetralone was used in the synthesis of 2-bromotetralones by undergoing bromination. It was also used as a precursor to quinolines with dopaminergic activity, naphthols with anti-inflammatory activity and benzophenanthridine alkaloids with antitumor activity.